ID
large_stringlengths
1
7
smiles
stringlengths
15
57
selfies
stringlengths
55
294
safe
stringlengths
15
83
1935786
O=C(c1cnc(-c2cccnc2)nc1)N1CC(c2ccccn2)C1
[O][=C][Branch2][Ring1][Ring1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2]
c14cnc6nc1.c16cccnc1.c15ccccn1.N13CC5C1.O=C34
1935787
Cc1cc2nc(C(=O)NCC(O)c3cccs3)cc(C)n2n1
[C][C][C][=C][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][C][C][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1]
Cc1cc2nc6cc(C)n2n1.c17cccs1.C5C7O.C46=O.N45
1935788
Cc1cc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)no1
[C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=N][=N][O][Ring2][Ring1][Branch1]
c15cnc7nc1.c17cccc(Cl)c1.Cc1cc6no1.C46=O.N45
1935789
O=C(Cc1cccs1)Nc1cnc(-c2cccnc2)nc1
[O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N]
c14cnc6nc1.c16cccnc1.c15cccs1.O=C3C5.N34
1935790
CCOc1ccc2nc(C(=O)NCC3CCCO3)cn2n1
[C][C][O][C][C][=C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][N][Ring1][=C][N][=Ring2][Ring1][C]
c16ccc2nc8cn2n1.C19CCCO1.C48=O.CC5.O56.N47.C79
1935791
CCOc1ccc2nc(C(=O)NC3CCCC3)cn2n1
[C][C][O][C][C][=C][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][N][Ring1][=N][N][=Ring1][P]
c16ccc2nc8cn2n1.C17CCCC1.C48=O.CC5.O56.N47
1935792
O=C(c1cn2cc(Cl)ccc2n1)N1CCCCCC1
[O][=C][Branch1][P][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1]
c14cn2cc(Cl)ccc2n1.N13CCCCCC1.O=C34
1935793
Cc1cccn2cc(C(=O)N3CCCCCC3)nc12
[C][C][=C][C][=C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=C]
Cc1cccn2cc5nc12.N14CCCCCC1.C45=O
1935794
Cc1sc2ccn(C)c(=O)c2c1C(=O)NCC1CCCCC1
[C][C][S][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1]
Cc1sc2ccn(C)c(=O)c2c15.C16CCCCC1.C35=O.N34.C46
1935795
CCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O
[C][C][N][C][=C][C][S][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Ring1][S][C][Ring2][Ring1][Ring2][=O]
n17ccc2sc(C)c6c2c1=O.C18CCCCC1.C46=O.CC7.N45.C58
1935796
COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=C][C][=C][C][=C][N][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1]
c17c6nc2ccccn12.c15ccc7cc1.N14CCCC1.C46=O.CO5
1935797
Cn1c(=O)n(C2CCN(C(=O)c3ccoc3)C2)c2ncncc21
[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]
Cn1c(=O)n6c2ncncc21.C16CCN4C1.c15ccoc1.C45=O
1935798
CCCCS(=O)(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][#C]
n15c(=O)[nH]c2cncnc21.CCCCS4(=O)=O.N14CCC5C1
1935799
Cc1ccc(C(=O)N2CCC(n3c(=O)n(C)c4cncnc43)C2)s1
[C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S][S][Ring2][Ring1][#Branch1]
n17c(=O)n(C)c2cncnc21.Cc1ccc6s1.N15CCC7C1.C56=O
1935800
Cn1c(=O)n(C2CCN(C(=O)c3ccsc3)C2)c2ncncc21
[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1]
Cn1c(=O)n6c2ncncc21.C16CCN4C1.c15ccsc1.C45=O
1935801
COCCCNC(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1
[C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S]
n18c(=O)n(C)c2cncnc21.N15CCC8C1.C6CC7.C45=O.CO6.N47
1935802
Cn1c(=O)n(C2CCN(C(=O)NC3CCCC3)C2)c2ncncc21
[C][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][C][=N][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
Cn1c(=O)n7c2ncncc21.C17CCN4C1.C16CCCC1.C45=O.N56
1935803
COCCNC(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1
[C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S]
n18c(=O)n(C)c2cncnc21.N15CCC8C1.C6C7.C45=O.CO6.N47
1935804
CCCS(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1
[C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S]
n15c(=O)n(C)c2cncnc21.CCCS4(=O)=O.N14CCC5C1
1935805
CCS(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S]
n15c(=O)n(C)c2cncnc21.N14CCC5C1.CCS4(=O)=O
1935806
CN(C)S(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S]
CN(C)S(=O)(=O)N1CCC4C1.n14c(=O)n(C)c2cncnc21
1935807
Cn1c(=O)n(CC(=O)NCC2CCCO2)c2cncnc21
[C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2]
Cn1c(=O)n5c2cncnc21.C16CCCO1.C5C3=O.N34.C46
1935808
COCC(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1
[C][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P]
N14CC6C(C)C1.c16nc7no1.c17ccccc1.C5C4=O.CO5
1935809
O=C(NC1CCCC1)N1CCC(c2nc(C3CC3)no2)C1
[O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N]
N15CCC7C1.c17nc8no1.C16CCCC1.O=C45.C18CC1.N46
1935810
CCS(=O)(=O)N1CCC(c2nc(C3CC3)no2)C1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N]
N14CCC5C1.c15nc6no1.CCS4(=O)=O.C16CC1
1935811
CCCCS(=O)(=O)N1CCC(c2nc(C3CC3)no2)C1
[C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N]
CCCCS4(=O)=O.N14CCC5C1.c15nc6no1.C16CC1
1935812
N#Cc1cccc(S(=O)(=O)N2CCC(c3nc(C4CC4)no3)C2)c1
[N][#C][C][=C][C][=C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N][=C][Ring2][Ring1][=Branch1]
N#Cc1cccc(S5(=O)=O)c1.N15CCC6C1.c16nc7no1.C17CC1
1935813
N#Cc1ccc(S(=O)(=O)N2CCC(c3nc(C4CC4)no3)C2)cc1
[N][#C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1]
N#Cc1ccc(S5(=O)=O)cc1.N15CCC6C1.c16nc7no1.C17CC1
1935814
CC(C)CC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][P]
N14CC5C(C)C1.CC(C)CC4=O.c15nc6no1.c16cccnc1
1935817
Cc1n[nH]c(C2CCCN2Cc2ccccc2C#N)n1
[C][C][=N][NH1][C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=N][Ring2][Ring1][Ring1]
c14ccccc1C#N.Cc1n[nH]c5n1.C15CCCN13.C34
1935818
Cc1nc(C2CCCN2S(=O)(=O)c2c(C)noc2C)n[nH]1
[C][C][=N][C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][NH1][Ring2][Ring1][Ring2]
S3(=O)(=O)c1c(C)noc1C.Cc1nc4n[nH]1.C14CCCN13
1935822
CCn1ccc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)n1
[C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][Ring2][Ring1][#Branch1]
n16ccc5n1.N14CCCC17.c17n[nH]c8n1.c18ccccc1.C45=O.CC6
1935824
CC(C)c1n[nH]c(C2CCCN2C(=O)Cc2ccsc2)n1
[C][C][Branch1][C][C][C][=N][NH1][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][=N][Ring2][Ring1][C]
c14n[nH]c6n1.C16CCCN13.c15ccsc1.C3(=O)C5.CC4C
1935825
Cc1noc(C)c1S(=O)(=O)N1CCCC1c1n[nH]c(C(C)C)n1
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2]
Cc1noc(C)c1S2(=O)=O.N12CCCC14.c14n[nH]c3n1.C3(C)C
1935826
Cn1cnnc1C1CCCCN1C(=O)c1cc(-c2cccs2)n[nH]1
[C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2]
C15CCCCN13.Cn1cnnc15.c14cc6n[nH]1.c16cccs1.C34=O
1935827
CCCn1cnnc1C1CCCCN1C(=O)c1ccncc1
[C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1]
C15CCCCN12.n14cnnc15.c13ccncc1.CCC4.C23=O
1935828
O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1
[O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
c13ccccc1F.N12CCCCC16.c16nncn14.O=C23.C15CC1.C45
1935829
O=C(Cc1cccnc1)N1CCCCC1c1nncn1CC1CC1
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
N12CCCCC16.c15cccnc1.c16nncn13.O=C2C5.C14CC1.C34
1935830
N#Cc1ccc(C(=O)N2CCCCC2c2nncn2CC2CC2)cc1
[N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1]
N#Cc1ccc4cc1.N13CCCCC17.c17nncn15.C34=O.C16CC1.C56
1935831
O=C(c1ccccc1)N1CCCCC1c1nncn1CC1CC1
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
N12CCCCC16.c13ccccc1.c16nncn14.O=C23.C15CC1.C45
1935832
O=C(NCc1ccco1)N1CCCCC1c1nncn1CC1CC1
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1]
N13CCCCC18.c18nncn15.c16ccco1.O=C23.C17CC1.N24.C46.C57
1935833
c1ccc(Cn2cnnc2C2CCCCN2Cc2cccnc2)cc1
[C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2]
C17CCCCN13.c1ccc5cc1.n14cnnc17.c16cccnc1.C45.C36
1935834
O=C(Cc1c[nH]c2ccccc12)N1CCc2c(nc[nH]c2=O)C1
[O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][=C][Branch1][Branch2][N][=C][NH1][C][Ring1][=Branch1][=O][C][Ring1][O]
N13CCc2c(nc[nH]c2=O)C1.c14c[nH]c2ccccc12.O=C3C4
1935835
Cn1cccc1C(=O)N1CCc2[nH]c3ccnn3c(=O)c2C1
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][Ring1][=C]
N14CCc2[nH]c3ccnn3c(=O)c2C1.Cn1cccc15.C45=O
1935836
O=C(c1n[nH]c2c1CCCC2)N1CCc2[nH]c3ccnn3c(=O)c2C1
[O][=C][Branch1][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][NH1][C][=C][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][C][Ring1][=C]
N14CCc2[nH]c3ccnn3c(=O)c2C1.c15n[nH]c2c1CCCC2.O=C45
1935837
Cn1cccc1C(=O)N1CC2CC(NC(=O)c3cccnc3)C1C2
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring1][=C]
N14CC2CC6C1C2.Cn1cccc17.c18cccnc1.C47=O.C58=O.N56
1935838
O=C(NC1CC2CC1N(C(=O)c1ccoc1)C2)c1cccs1
[O][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1]
C15CC2CC1N4C2.c17ccoc1.c16cccs1.O=C36.C47=O.N35
1935839
Cn1cccc1C(=O)N1CC2CC1CC2NC(=O)c1ccccc1
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
N13CC2CC1CC25.Cn1cccc16.c17ccccc1.C36=O.C47=O.N45
1935840
CCn1nccc1C(=O)N1CC2CC1CC2NC(=O)c1ccccc1
[C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
N13CC2CC1CC25.n18nccc16.c17ccccc1.C36=O.C47=O.CC8.N45
1935841
O=C(c1ccoc1)N1CC2CC1CC2NS(=O)(=O)c1ccccc1
[O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
S4(=O)(=O)c1ccccc1.N13CC2CC1CC25.c16ccoc1.O=C36.N45
1935842
CS(=O)(=O)NC1CC2CC1CN2C(=O)c1ccsc1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1]
C15CC2CC1CN23.c16ccsc1.CS4(=O)=O.C36=O.N45
1935843
CCOc1ncccc1CN(C)C(=O)CCc1c[nH]c2ccccc12
[C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
c18c[nH]c2ccccc12.c15ncccc17.C3(=O)CC8.N36C.CC4.O45.C67
1935844
COc1ncccc1CN(C)C(=O)c1cccc2[nH]ccc12
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1]
c16cccc2[nH]ccc12.c14ncccc17.N35C.C36=O.CO4.C57
1935845
COc1ncccc1CN(C)C(=O)CCc1c[nH]c2ccccc12
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
c17c[nH]c2ccccc12.c14ncccc16.C3(=O)CC7.N35C.CO4.C56
1935846
COc1ncccc1CN(C)C(=O)c1ccc2[nH]ccc2c1
[C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
c16ccc2[nH]ccc2c1.c14ncccc17.N35C.C36=O.CO4.C57
1935847
CCOc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1
[C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C]
c15nccnc16.C17CCN3CC1.c18cccs1.C3(=O)C8.CC4.O45.N67
1935848
CCOc1nccnc1NC1CCN(C(=O)c2ccsc2)CC1
[C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N]
c15nccnc16.C17CCN3CC1.c18ccsc1.C38=O.CC4.O45.N67
1935849
CCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1
[C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C]
c16nccnc18.C19CCN3CC1.c1%10ccco1.C34=O.CC5.O56.N89.N47.C7%10
1935850
CCCOc1nccnc1NC1CCN(C(=O)c2ccsc2)CC1
[C][C][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N]
c15nccnc16.C17CCN3CC1.c18ccsc1.CCC4.C38=O.O45.N67
1935851
COCCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)C1
[C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S]
N15CCC8C1.c18nc9no1.c19ccccc1.C6C7.C45=O.CO6.N47
1935852
CS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)C1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S]
N14CCC5C1.c15nc6no1.c16ccccc1.CS4(=O)=O
1935853
CCS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)C1
[C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S]
N14CCC5C1.c15nc6no1.c16ccccc1.CCS4(=O)=O
1935854
Cc1noc(COC2CCN(C(=O)c3ccccc3F)CC2)n1
[C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
C16CCN4CC1.c17ccccc1F.Cc1noc8n1.C47=O.C58.O56
1935855
Cc1noc(COC2CCN(C(=O)c3cccc(F)c3)CC2)n1
[C][C][=N][O][C][Branch2][Ring1][N][C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
C16CCN4CC1.c17cccc(F)c1.Cc1noc8n1.C47=O.C58.O56
1935856
Cc1noc(COC2CCN(C(=O)Cc3cccnc3)CC2)n1
[C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
C16CCN4CC1.Cc1noc7n1.c18cccnc1.C4(=O)C8.C57.O56
1935857
Cc1noc(COC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1
[C][C][=N][O][C][Branch2][Ring1][=N][C][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1]
c17ccc(C#N)cc1.C16CCN4CC1.Cc1noc8n1.C47=O.C58.O56
1935860
Cc1noc(COC2CCN(S(=O)(=O)c3cccnc3)CC2)n1
[C][C][=N][O][C][Branch2][Ring1][N][C][O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
S6(=O)(=O)c1cccnc1.C15CCN6CC1.Cc1noc7n1.C47.O45
1935861
CC(C)c1noc(COC2CCN(C(=O)Cc3cccnc3)CC2)n1
[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][=Branch1]
C16CCN4CC1.c17noc8n1.c19cccnc1.C4(=O)C9.CC7C.C58.O56
1935862
O=C(c1ccco1)N1CCC(OCc2nc(C3CC3)no2)CC1
[O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][S]
N14CCC6CC1.c18nc9no1.c17ccco1.O=C47.C19CC1.O56.C58
1935863
O=C(c1cccnc1)N1CCC(OCc2nc(C3CC3)no2)CC1
[O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][S]
N14CCC6CC1.c17cccnc1.c18nc9no1.O=C47.C19CC1.O56.C58
1935864
Cc1ccc(C(=O)N2CCC(OCc3nc(C4CC4)no3)CC2)cn1
[C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2]
Cc1ccc8cn1.N15CCC7CC1.c19nc%10no1.C58=O.C1%10CC1.O67.C69
1935865
CCOCC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1
[C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1]
N14CCC8CC1.c19nc%10no1.c1%10cccnc1.C6C4=O.CC5.O56.O78.C79
1935866
COCC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1
[C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1]
N14CCC7CC1.c18nc9no1.c19cccnc1.C5C4=O.CO5.O67.C68
1935867
CC(C)NC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1]
N15CCC7CC1.c19nc%10no1.c1%10cccnc1.CC8C.C45=O.N48.O67.C69
1935868
CNC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1
[C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1]
N15CCC7CC1.c18nc9no1.c19cccnc1.C45=O.CN4.O67.C68
1935869
CS(=O)(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][Ring1]
N16CCC5CC1.c17nc8no1.c18cccnc1.CS6(=O)=O.O45.C47
1935870
Cc1noc(COC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
[C][C][=N][O][C][Branch2][Ring1][P][C][O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch2]
c18ccc2c(c1)OCO2.C17CCCN5C1.Cc1noc9n1.C58=O.C69.O67
1935871
O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1
[O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][C][Branch1][P][O][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][S]
N15CCCC7C1.c1%10nc%11no1.c19ccco1.O=C45.C1%11CC1.N48.C89.O67.C6%10
1935872
COCCc1noc(COC2CCCN(C(=O)c3ccco3)C2)n1
[C][O][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2]
C17CCCN4C1.c19noc%10n1.c18ccco1.C5C9.C48=O.CO5.C6%10.O67
1935873
CNC(=O)N1CCCC(OCc2nc(-c3cccnc3)no2)C1
[C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Ring1]
N15CCCC7C1.c18nc9no1.c19cccnc1.C45=O.CN4.O67.C68
1935874
CS(=O)(=O)N1CCCC(OCc2nc(-c3cccnc3)no2)C1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][Ring1]
N16CCCC5C1.c17nc8no1.c18cccnc1.CS6(=O)=O.O45.C47
1935875
COc1ccc(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)cc1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1]
C127CCCC1N(C)C(=O)CC2.c15ccc8cc1.C8CC4=O.CO5.N46.C67
1935876
COc1ccccc1CCC(=O)NCC12CCCC1N(C)C(=O)CC2
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O]
C126CCCC1N(C)C(=O)CC2.c14ccccc17.C7CC3=O.CO4.N35.C56
1935877
COc1cccc(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)c1
[C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O][=C][Ring2][Ring1][#Branch1]
C127CCCC1N(C)C(=O)CC2.c15cccc8c1.C8CC4=O.CO5.N46.C67
1935878
Cc1cc(C(=O)NCC23CCCC2N(C)C(=O)CC3)nn1C
[C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][O][=N][N][Ring2][Ring1][Ring2][C]
C127CCCC1N(C)C(=O)CC2.Cc1cc6nn1C.C46=O.N45.C57
1935879
CCN1C(=O)CCC2(CNS(=O)(=O)c3cccnc3)CCCC12
[C][C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][Branch1][Ring1][S]
N16C(=O)CCC27CCCC12.S5(=O)(=O)c1cccnc1.CC6.C47.N45
1935880
CN1C(=O)CCC2(CN(C)S(=O)(=O)c3cccnc3)CCCC12
[C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][=Branch1][Ring1][P]
CN1C(=O)CCC26CCCC12.S5(=O)(=O)c1cccnc1.N45C.C46
1935881
O=C(CCc1ccccc1)Nc1cccn2nc(C3CCC3)nc12
[O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][=C][Ring1][=N][Ring1][=Branch2]
c15cccn2nc7nc12.c16ccccc1.O=C4CC6.C17CCC1.N45
1935882
O=S(=O)(Cc1ccccc1)Nc1cccn2ncnc12
[O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][N][=C][N][=C][Ring1][=Branch2][Ring1][Branch1]
c14cccn2ncnc12.c15ccccc1.O=S3(=O)C5.N34
1935883
COc1ccc(C(=O)N2CCC(c3nc4cccnc4n3C)C2)cn1
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1]
c18nc2cccnc2n1C.c16ccc7cn1.N15CCC8C1.C57=O.CO6
1935886
O=C(c1c[nH]c2ccccc12)N1CCCCC1c1nc(C2CC2)no1
[O][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2]
c14c[nH]c2ccccc12.N13CCCCC15.c15nc6no1.O=C34.C16CC1
1935888
Cn1c(=O)c(NCCc2c[nH]c3ccccc23)nc2ccncc21
[C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
Cn1c(=O)c5nc2ccncc21.c16c[nH]c2ccccc12.C4C6.N45
1935889
CC(C)n1c(=O)c(NC2CCCCCC2)nc2ccncc21
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1]
n15c(=O)c3nc2ccncc21.C14CCCCCC1.CC5C.N34
1935890
CC(C)n1c(=O)c(NCCc2c[nH]c3ccccc23)nc2ccncc21
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1]
n16c(=O)c5nc2ccncc21.c17c[nH]c2ccccc12.CC6C.C4C7.N45
1935891
NS(=O)(=O)c1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring2][Ring1][Ring2]
c15nc2ccccc2c(=O)[nH]1.NS(=O)(=O)c1ccc6cc1.C6C4.N45
1935892
O=c1[nH]c(NCC(O)c2ccccc2)nc2ccccc12
[O][=C][NH1][C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1]
O=c1[nH]c4nc2ccccc12.c15ccccc1.C3C5O.N34
1935893
COc1ccccc1CCNc1nc2ccccc2c(=O)[nH]1
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O]
c15nc2ccccc2c(=O)[nH]1.c13ccccc16.C6C4.CO3.N45
1935894
O=c1[nH]c(NCc2ccc(-n3ccnc3)nc2)nc2ccccc12
[O][=C][NH1][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1]
O=c1[nH]c5nc2ccccc12.c16ccc7nc1.n17ccnc1.N45.C46
1935895
CS(=O)(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][C][Ring2][Ring1][C]
c15nc2ccccc2c(=O)[nH]1.N14CCC6CC1.CS4(=O)=O.N56
1935896
O=c1[nH]c(NCc2cn3cc(Cl)ccc3n2)nc2ccccc12
[O][=C][NH1][C][Branch2][Ring1][Ring1][N][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1]
O=c1[nH]c5nc2ccccc12.c16cn2cc(Cl)ccc2n1.N45.C46